REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1r21_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWPTRRLVTI KRSGVDGPHF PLSLSTCLFG RGIECDIRIQ LPVVSKQHCK DATA SEQUENCE IEIHEQEAIL HNFSSTNPTQ VNGSVIDEPV RLKHGDVITI IDRSFRYENE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.334 4.480 -0.243 0.000 0.227 1 M C 0.000 176.011 176.300 -0.482 0.000 1.140 1 M CA 0.000 55.029 55.300 -0.451 0.000 0.988 1 M CB 0.000 32.108 32.600 -0.821 0.000 1.302 2 W N 1.936 123.239 121.300 0.006 0.000 2.286 2 W HA 0.388 5.054 4.660 0.009 0.000 0.296 2 W C -1.822 174.703 176.519 0.009 0.000 0.911 2 W CA -2.374 54.975 57.345 0.008 0.000 1.761 2 W CB -1.003 28.461 29.460 0.007 0.000 1.820 2 W HN -0.267 8.193 8.180 0.467 0.000 0.403 3 P HA -0.027 4.462 4.420 0.114 0.000 0.222 3 P C -1.039 176.334 177.300 0.121 0.000 1.147 3 P CA 0.551 63.725 63.100 0.124 0.000 0.790 3 P CB 1.104 32.855 31.700 0.086 0.000 0.780 4 T N -3.429 111.213 114.554 0.147 0.000 1.910 4 T HA -0.482 3.948 4.350 0.134 0.000 0.585 4 T C -1.338 173.436 174.700 0.122 0.000 0.906 4 T CA 1.345 63.525 62.100 0.133 0.000 3.110 4 T CB -0.653 68.290 68.868 0.125 0.000 1.812 4 T HN 0.179 8.476 8.240 0.168 0.044 0.387 5 R N 5.293 125.882 120.500 0.148 0.000 2.278 5 R HA 0.572 5.212 4.340 0.218 -0.170 0.322 5 R C -0.779 175.658 176.300 0.228 0.000 1.058 5 R CA -1.026 55.203 56.100 0.215 0.000 0.991 5 R CB 0.778 31.227 30.300 0.249 0.000 1.140 5 R HN 0.179 8.530 8.270 0.136 0.000 0.518 6 R N 2.630 123.263 120.500 0.221 0.000 2.486 6 R HA 0.183 4.648 4.340 0.208 0.000 0.286 6 R C -1.592 174.880 176.300 0.287 0.000 0.999 6 R CA -1.095 55.131 56.100 0.211 0.000 0.993 6 R CB 2.724 33.093 30.300 0.114 0.000 1.084 6 R HN 0.060 8.446 8.270 0.195 0.000 0.487 7 L N 4.078 125.501 121.223 0.334 0.000 2.295 7 L HA 0.807 5.627 4.340 0.384 -0.250 0.281 7 L C -1.061 176.017 176.870 0.347 0.000 1.018 7 L CA -1.198 53.875 54.840 0.389 0.000 0.841 7 L CB 1.215 43.539 42.059 0.443 0.000 1.218 7 L HN -0.271 8.166 8.230 0.344 0.000 0.424 8 V N 6.535 126.587 119.914 0.230 0.000 2.439 8 V HA 0.093 4.327 4.120 0.190 0.000 0.282 8 V C -0.738 175.411 176.094 0.091 0.000 1.039 8 V CA -0.156 62.225 62.300 0.135 0.000 0.913 8 V CB 1.521 33.333 31.823 -0.019 0.000 0.983 8 V HN 0.512 8.834 8.190 0.220 0.000 0.460 9 T N 10.098 124.653 114.554 0.001 0.000 2.753 9 T HA 0.308 4.450 4.350 -0.584 -0.142 0.297 9 T C -0.992 173.581 174.700 -0.212 0.000 0.981 9 T CA -0.045 61.842 62.100 -0.355 0.000 0.956 9 T CB 0.194 68.741 68.868 -0.534 0.000 0.936 9 T HN -0.201 8.107 8.240 0.114 0.000 0.463 10 I N 8.231 128.678 120.570 -0.205 0.000 2.587 10 I HA -0.348 3.790 4.170 -0.053 0.000 0.284 10 I C 0.233 176.277 176.117 -0.121 0.000 1.134 10 I CA 1.517 62.752 61.300 -0.107 0.000 1.410 10 I CB -0.316 37.639 38.000 -0.076 0.000 1.392 10 I HN -0.162 7.901 8.210 -0.246 0.000 0.545 11 K N 8.036 128.395 120.400 -0.070 0.000 1.991 11 K HA -0.301 3.974 4.320 -0.076 0.000 0.212 11 K C 0.052 176.621 176.600 -0.051 0.000 1.049 11 K CA 2.724 58.976 56.287 -0.059 0.000 0.932 11 K CB 0.413 32.895 32.500 -0.030 0.000 0.717 11 K HN 0.101 8.407 8.250 -0.041 -0.080 0.441 12 R N -5.974 114.505 120.500 -0.035 0.000 2.846 12 R HA 0.219 4.541 4.340 -0.029 0.000 0.263 12 R C -1.540 174.747 176.300 -0.021 0.000 1.080 12 R CA -1.002 55.083 56.100 -0.026 0.000 0.961 12 R CB 2.729 33.019 30.300 -0.017 0.000 1.231 12 R HN -0.616 7.636 8.270 -0.030 0.000 0.465 13 S N 0.893 116.585 115.700 -0.014 0.000 2.465 13 S HA -0.113 4.350 4.470 -0.012 0.000 0.307 13 S C 0.459 175.054 174.600 -0.008 0.000 1.187 13 S CA 1.969 60.162 58.200 -0.011 0.000 1.141 13 S CB -1.281 61.915 63.200 -0.007 0.000 1.108 13 S HN 0.206 8.508 8.310 -0.013 0.000 0.525 14 G N 6.928 115.722 108.800 -0.008 0.000 2.545 14 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.195 14 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.195 14 G C -1.808 173.090 174.900 -0.003 0.000 1.009 14 G CA -0.239 44.858 45.100 -0.005 0.000 0.703 14 G HN 0.126 8.410 8.290 -0.010 0.000 0.479 15 V N -1.940 117.972 119.914 -0.004 0.000 3.040 15 V HA 0.408 4.532 4.120 0.006 0.000 0.312 15 V C -1.474 174.623 176.094 0.006 0.000 1.115 15 V CA -2.186 60.115 62.300 0.002 0.000 0.998 15 V CB 2.567 34.392 31.823 0.002 0.000 1.042 15 V HN -0.805 7.380 8.190 -0.008 0.000 0.433 16 D N 2.341 122.755 120.400 0.024 0.000 2.302 16 D HA 0.090 4.750 4.640 0.033 0.000 0.248 16 D C -0.457 175.876 176.300 0.055 0.000 1.094 16 D CA 0.439 54.469 54.000 0.050 0.000 0.897 16 D CB 0.841 41.697 40.800 0.093 0.000 1.200 16 D HN 0.004 8.390 8.370 0.027 0.000 0.429 17 G N 0.445 109.281 108.800 0.061 0.000 2.938 17 G HA2 0.413 4.382 3.960 0.015 0.000 0.258 17 G HA3 0.413 4.472 3.960 0.002 -0.097 0.258 17 G C -3.110 171.842 174.900 0.087 0.000 1.356 17 G CA -1.773 43.349 45.100 0.037 0.000 1.052 17 G HN -0.484 7.843 8.290 0.061 0.000 0.550 18 P HA 0.028 4.353 4.420 -0.158 0.000 0.266 18 P C -0.824 176.602 177.300 0.209 0.000 1.195 18 P CA 0.266 63.370 63.100 0.007 0.000 0.768 18 P CB 0.599 32.314 31.700 0.023 0.000 0.838 19 H N 0.467 119.591 119.070 0.090 0.000 2.499 19 H HA 0.016 4.663 4.556 0.153 0.000 0.352 19 H C -0.559 174.897 175.328 0.212 0.000 1.237 19 H CA -0.804 55.325 56.048 0.136 0.000 1.343 19 H CB 1.773 31.590 29.762 0.093 0.000 1.578 19 H HN 0.153 8.316 8.280 -0.195 0.000 0.577 20 F N 1.387 121.472 119.950 0.225 0.000 2.810 20 F HA 0.357 4.955 4.527 0.118 0.000 0.373 20 F C -2.846 173.029 175.800 0.125 0.000 1.174 20 F CA -3.387 54.701 58.000 0.147 0.000 1.141 20 F CB 1.676 40.761 39.000 0.143 0.000 1.420 20 F HN -0.106 8.455 8.300 0.436 0.000 0.518 21 P HA 0.023 4.442 4.420 -0.002 0.000 0.268 21 P C -1.476 175.663 177.300 -0.268 0.000 1.205 21 P CA -0.255 62.742 63.100 -0.172 0.000 0.771 21 P CB 0.677 32.285 31.700 -0.154 0.000 0.858 22 L N 2.475 123.684 121.223 -0.023 0.000 2.261 22 L HA 0.102 4.487 4.340 0.075 0.000 0.289 22 L C 0.512 177.380 176.870 -0.003 0.000 1.059 22 L CA -0.133 54.732 54.840 0.041 0.000 0.816 22 L CB -0.546 41.586 42.059 0.122 0.000 1.191 22 L HN 0.217 8.470 8.230 0.038 0.000 0.431 23 S N 3.866 119.548 115.700 -0.029 0.000 2.497 23 S HA 0.040 4.497 4.470 -0.022 0.000 0.218 23 S C -0.234 174.370 174.600 0.005 0.000 1.023 23 S CA 0.446 58.631 58.200 -0.024 0.000 0.913 23 S CB 0.804 63.972 63.200 -0.052 0.000 0.800 23 S HN 0.354 8.643 8.310 -0.034 0.000 0.505 24 L N 1.239 122.482 121.223 0.033 0.000 2.334 24 L HA 0.245 4.593 4.340 0.015 0.000 0.276 24 L C 0.251 177.142 176.870 0.035 0.000 1.014 24 L CA -0.194 54.665 54.840 0.032 0.000 0.815 24 L CB 2.038 44.123 42.059 0.043 0.000 1.268 24 L HN -0.596 7.668 8.230 0.057 0.000 0.428 25 S N -0.189 115.518 115.700 0.011 0.000 2.474 25 S HA -0.157 4.315 4.470 0.004 0.000 0.235 25 S C -0.392 174.207 174.600 -0.001 0.000 0.997 25 S CA 1.934 60.131 58.200 -0.005 0.000 0.949 25 S CB 0.269 63.448 63.200 -0.035 0.000 0.766 25 S HN 0.468 8.779 8.310 0.002 0.000 0.517 26 T N -2.887 111.677 114.554 0.016 0.000 2.786 26 T HA 0.385 4.754 4.350 0.031 0.000 0.283 26 T C -0.816 173.919 174.700 0.059 0.000 0.992 26 T CA -1.775 60.343 62.100 0.030 0.000 0.954 26 T CB 1.719 70.595 68.868 0.013 0.000 0.934 26 T HN -0.831 7.368 8.240 0.018 0.053 0.440 27 C N 7.688 127.039 119.300 0.086 0.000 2.303 27 C HA 0.131 4.776 4.460 0.029 -0.167 0.326 27 C C -1.702 173.357 174.990 0.116 0.000 1.285 27 C CA -0.583 58.475 59.018 0.067 0.000 1.675 27 C CB 2.157 29.947 27.740 0.084 0.000 2.289 27 C HN 0.877 9.063 8.230 0.099 0.103 0.512 28 L N 6.130 127.347 121.223 -0.009 0.000 2.346 28 L HA 0.545 5.174 4.340 0.303 -0.107 0.274 28 L C -2.479 174.331 176.870 -0.100 0.000 1.007 28 L CA -1.018 53.874 54.840 0.086 0.000 0.818 28 L CB 3.849 45.919 42.059 0.019 0.000 1.284 28 L HN 0.470 8.636 8.230 -0.106 0.000 0.424 29 F N 3.538 123.438 119.950 -0.084 0.000 2.480 29 F HA 0.975 5.559 4.527 -0.237 -0.199 0.329 29 F C -0.013 175.753 175.800 -0.057 0.000 1.091 29 F CA -2.504 55.410 58.000 -0.144 0.000 0.972 29 F CB 3.065 41.965 39.000 -0.166 0.000 1.150 29 F HN 0.896 9.424 8.300 0.528 0.089 0.467 30 G N -0.879 107.961 108.800 0.067 0.000 2.347 30 G HA2 -0.087 4.024 3.960 0.085 0.000 0.321 30 G HA3 -0.087 4.109 3.960 0.061 -0.199 0.321 30 G C -0.465 174.440 174.900 0.007 0.000 1.412 30 G CA 0.074 45.209 45.100 0.058 0.000 0.990 30 G HN -0.234 8.044 8.290 -0.019 0.000 0.637 31 R N 0.015 120.525 120.500 0.017 0.000 2.081 31 R HA -0.140 4.421 4.340 0.009 -0.217 0.235 31 R C 1.187 177.485 176.300 -0.003 0.000 1.131 31 R CA 2.182 58.287 56.100 0.008 0.000 0.960 31 R CB 0.623 30.932 30.300 0.014 0.000 0.856 31 R HN -0.187 8.102 8.270 0.031 0.000 0.436 32 G N -2.487 106.307 108.800 -0.009 0.000 2.287 32 G HA2 -0.127 3.826 3.960 -0.012 0.000 0.235 32 G HA3 -0.127 3.818 3.960 -0.025 0.000 0.235 32 G C 0.782 175.670 174.900 -0.020 0.000 1.258 32 G CA -0.633 44.456 45.100 -0.017 0.000 0.884 32 G HN -0.155 8.132 8.290 -0.005 0.000 0.518 33 I N 3.428 123.991 120.570 -0.013 0.000 2.454 33 I HA -0.358 3.809 4.170 -0.005 0.000 0.254 33 I C 0.365 176.475 176.117 -0.012 0.000 1.156 33 I CA 1.966 63.261 61.300 -0.008 0.000 1.433 33 I CB 0.529 38.528 38.000 -0.001 0.000 1.082 33 I HN 0.271 8.474 8.210 -0.011 0.000 0.432 34 E N -1.625 118.563 120.200 -0.020 0.000 2.333 34 E HA -0.215 4.127 4.350 -0.014 0.000 0.198 34 E C -0.550 176.030 176.600 -0.033 0.000 1.007 34 E CA 0.949 57.335 56.400 -0.024 0.000 0.845 34 E CB -0.747 28.933 29.700 -0.033 0.000 0.766 34 E HN 0.127 8.441 8.360 -0.022 0.032 0.507 35 C N 1.318 120.589 119.300 -0.048 0.000 2.585 35 C HA -0.104 4.311 4.460 -0.075 0.000 0.406 35 C C -0.109 174.815 174.990 -0.111 0.000 1.312 35 C CA 1.576 60.543 59.018 -0.085 0.000 1.924 35 C CB 1.279 28.960 27.740 -0.099 0.000 2.578 35 C HN -0.393 7.626 8.230 -0.043 0.185 0.580 36 D N 2.742 123.062 120.400 -0.134 0.000 2.144 36 D HA -0.130 4.563 4.640 0.088 0.000 0.199 36 D C 0.219 176.253 176.300 -0.443 0.000 0.984 36 D CA 2.605 56.556 54.000 -0.082 0.000 0.834 36 D CB 0.248 41.045 40.800 -0.004 0.000 0.955 36 D HN 0.359 8.655 8.370 -0.123 0.000 0.465 37 I N -0.057 120.052 120.570 -0.768 0.000 2.395 37 I HA 0.113 3.564 4.170 -1.198 0.000 0.282 37 I C -1.868 173.932 176.117 -0.527 0.000 1.107 37 I CA -1.937 58.732 61.300 -1.051 0.000 1.210 37 I CB -2.461 34.398 38.000 -1.902 0.000 1.456 37 I HN 0.576 8.266 8.210 -0.655 0.127 0.504 38 R N 6.727 127.071 120.500 -0.261 0.000 2.489 38 R HA 0.023 4.508 4.340 -0.093 -0.201 0.287 38 R C -0.571 175.713 176.300 -0.026 0.000 1.053 38 R CA 0.421 56.463 56.100 -0.096 0.000 1.036 38 R CB 0.441 30.727 30.300 -0.022 0.000 0.966 38 R HN -0.269 7.859 8.270 -0.237 0.000 0.432 39 I N 7.050 127.623 120.570 0.005 0.000 2.466 39 I HA 0.147 4.374 4.170 0.096 0.000 0.289 39 I C -1.304 174.836 176.117 0.039 0.000 1.026 39 I CA -0.888 60.449 61.300 0.061 0.000 1.078 39 I CB 2.942 40.997 38.000 0.091 0.000 1.249 39 I HN 0.017 8.117 8.210 -0.012 0.103 0.429 40 Q N 7.094 126.919 119.800 0.041 0.000 2.673 40 Q HA 0.143 4.496 4.340 0.023 0.000 0.224 40 Q C -1.394 174.620 176.000 0.024 0.000 1.226 40 Q CA -0.218 55.601 55.803 0.027 0.000 1.019 40 Q CB -0.232 28.520 28.738 0.024 0.000 1.312 40 Q HN 0.451 8.752 8.270 0.051 0.000 0.566 41 L N 2.300 123.536 121.223 0.021 0.000 2.639 41 L HA 0.403 4.753 4.340 0.016 0.000 0.264 41 L C -1.929 174.950 176.870 0.016 0.000 0.948 41 L CA -2.468 52.382 54.840 0.016 0.000 0.912 41 L CB 2.826 44.894 42.059 0.014 0.000 1.294 41 L HN -0.561 7.682 8.230 0.021 0.000 0.412 42 P HA -0.166 4.267 4.420 0.021 0.000 0.216 42 P C 0.906 178.223 177.300 0.027 0.000 1.150 42 P CA 2.390 65.502 63.100 0.021 0.000 0.843 42 P CB -0.030 31.681 31.700 0.018 0.000 0.787 43 V N -9.195 110.733 119.914 0.024 0.000 2.407 43 V HA -0.249 3.897 4.120 0.042 0.000 0.248 43 V C 0.083 176.204 176.094 0.046 0.000 1.055 43 V CA 2.113 64.434 62.300 0.034 0.000 1.049 43 V CB -0.464 31.375 31.823 0.026 0.000 0.662 43 V HN -0.482 7.700 8.190 0.018 0.019 0.455 44 V N 0.387 120.302 119.914 0.002 0.000 2.740 44 V HA -0.270 3.773 4.120 -0.129 0.000 0.303 44 V C -0.109 176.042 176.094 0.095 0.000 1.054 44 V CA 0.049 62.323 62.300 -0.043 0.000 1.106 44 V CB -0.293 31.461 31.823 -0.116 0.000 0.957 44 V HN -0.714 7.385 8.190 -0.005 0.088 0.486 45 S N 5.811 121.679 115.700 0.280 0.000 2.632 45 S HA 0.090 4.637 4.470 0.128 0.000 0.267 45 S C 0.615 175.291 174.600 0.127 0.000 1.276 45 S CA -0.389 57.932 58.200 0.202 0.000 0.998 45 S CB 1.434 64.765 63.200 0.218 0.000 0.953 45 S HN -0.244 8.438 8.310 0.620 0.000 0.547 46 K N 0.398 120.830 120.400 0.054 0.000 2.057 46 K HA -0.282 4.122 4.320 0.015 -0.074 0.207 46 K C 1.175 177.766 176.600 -0.015 0.000 1.049 46 K CA 3.106 59.398 56.287 0.009 0.000 0.931 46 K CB 0.112 32.598 32.500 -0.023 0.000 0.714 46 K HN 0.359 8.635 8.250 0.042 0.000 0.440 47 Q N -3.467 116.300 119.800 -0.055 0.000 2.628 47 Q HA 0.267 4.657 4.340 -0.126 -0.125 0.397 47 Q C -1.008 174.989 176.000 -0.005 0.000 0.916 47 Q CA -1.493 54.195 55.803 -0.192 0.000 1.071 47 Q CB -0.927 27.484 28.738 -0.545 0.000 1.367 47 Q HN -0.052 8.196 8.270 -0.037 0.000 0.404 48 H N 1.069 120.195 119.070 0.093 0.000 2.293 48 H HA -0.293 4.355 4.556 0.153 0.000 0.300 48 H C -0.524 174.982 175.328 0.297 0.000 1.082 48 H CA 4.089 60.237 56.048 0.168 0.000 1.308 48 H CB 1.075 30.901 29.762 0.106 0.000 1.375 48 H HN -0.366 8.012 8.280 0.258 0.056 0.495 49 C N -6.600 112.960 119.300 0.432 0.000 3.241 49 C HA 0.325 5.046 4.460 0.241 -0.116 0.312 49 C C -2.762 172.472 174.990 0.406 0.000 1.350 49 C CA -2.752 56.409 59.018 0.238 0.000 1.415 49 C CB 2.887 30.495 27.740 -0.221 0.000 1.770 49 C HN -0.808 7.695 8.230 0.455 0.000 0.466 50 K N 3.356 123.933 120.400 0.295 0.000 2.513 50 K HA 0.658 5.432 4.320 0.527 -0.137 0.251 50 K C -2.373 174.359 176.600 0.220 0.000 0.939 50 K CA -1.461 55.066 56.287 0.400 0.000 0.793 50 K CB 3.374 36.221 32.500 0.579 0.000 1.241 50 K HN 0.102 8.282 8.250 0.046 0.098 0.431 51 I N 6.522 127.248 120.570 0.261 0.000 2.328 51 I HA 0.301 4.724 4.170 0.088 -0.200 0.287 51 I C -1.728 174.471 176.117 0.136 0.000 1.012 51 I CA -0.757 60.633 61.300 0.149 0.000 1.195 51 I CB 1.656 39.739 38.000 0.138 0.000 1.350 51 I HN 1.074 9.395 8.210 0.381 0.118 0.464 52 E N 8.938 129.239 120.200 0.168 0.000 2.115 52 E HA 0.341 4.729 4.350 0.063 0.000 0.282 52 E C -1.123 175.529 176.600 0.087 0.000 0.987 52 E CA -1.396 55.076 56.400 0.120 0.000 0.797 52 E CB 2.310 32.112 29.700 0.171 0.000 1.086 52 E HN 1.202 9.573 8.360 0.229 0.126 0.397 53 I N 8.406 128.979 120.570 0.005 0.000 2.496 53 I HA -0.044 4.256 4.170 0.027 -0.114 0.285 53 I C -0.390 175.687 176.117 -0.067 0.000 1.080 53 I CA 0.247 61.548 61.300 0.002 0.000 1.404 53 I CB 0.924 38.926 38.000 0.003 0.000 1.403 53 I HN 0.478 8.685 8.210 -0.004 0.000 0.539 54 H N 9.455 128.541 119.070 0.027 0.000 2.693 54 H HA 0.339 4.914 4.556 0.032 0.000 0.348 54 H C 0.472 175.825 175.328 0.042 0.000 1.222 54 H CA -1.172 54.898 56.048 0.036 0.000 1.270 54 H CB 3.748 33.534 29.762 0.040 0.000 1.798 54 H HN 1.120 9.403 8.280 0.204 0.120 0.592 55 E N -0.284 120.023 120.200 0.178 0.000 2.164 55 E HA -0.367 4.025 4.350 0.071 0.000 0.206 55 E C 1.557 178.221 176.600 0.108 0.000 1.032 55 E CA 3.858 60.324 56.400 0.109 0.000 0.832 55 E CB -0.011 29.750 29.700 0.102 0.000 0.742 55 E HN 0.477 8.977 8.360 0.233 0.000 0.460 56 Q N -5.531 114.350 119.800 0.135 0.000 1.985 56 Q HA 0.145 4.556 4.340 0.119 0.000 0.199 56 Q C -1.960 174.140 176.000 0.166 0.000 0.776 56 Q CA -0.061 55.817 55.803 0.125 0.000 0.988 56 Q CB 1.709 30.500 28.738 0.088 0.000 1.224 56 Q HN 0.031 8.388 8.270 0.164 0.011 0.432 57 E N -2.298 118.019 120.200 0.194 0.000 2.383 57 E HA 0.401 4.923 4.350 0.287 0.000 0.275 57 E C -1.999 174.697 176.600 0.161 0.000 0.918 57 E CA -1.463 55.061 56.400 0.207 0.000 0.764 57 E CB 4.206 33.978 29.700 0.120 0.000 1.252 57 E HN -0.514 7.854 8.360 0.216 0.122 0.449 58 A N 2.680 125.521 122.820 0.035 0.000 2.288 58 A HA 0.400 4.795 4.320 -0.091 -0.130 0.320 58 A C -1.921 175.612 177.584 -0.085 0.000 1.217 58 A CA -1.288 50.610 52.037 -0.232 0.000 0.840 58 A CB 1.971 20.302 19.000 -1.115 0.000 1.179 58 A HN 0.334 8.599 8.150 0.191 0.000 0.504 59 I N 2.572 123.154 120.570 0.020 0.000 2.406 59 I HA 0.407 4.552 4.170 -0.043 0.000 0.290 59 I C -1.212 174.894 176.117 -0.018 0.000 0.999 59 I CA -2.834 58.473 61.300 0.012 0.000 1.124 59 I CB 2.117 40.185 38.000 0.113 0.000 1.289 59 I HN 0.909 9.035 8.210 0.081 0.132 0.441 60 L N 7.113 128.248 121.223 -0.146 0.000 2.417 60 L HA 0.187 4.616 4.340 -0.103 -0.152 0.268 60 L C -1.341 175.297 176.870 -0.387 0.000 1.158 60 L CA -0.318 54.409 54.840 -0.188 0.000 0.819 60 L CB 1.916 43.853 42.059 -0.203 0.000 1.112 60 L HN 0.019 8.159 8.230 -0.151 0.000 0.458 61 H N 3.924 122.853 119.070 -0.235 0.000 2.488 61 H HA 0.185 4.518 4.556 -0.371 0.000 0.237 61 H C -1.669 173.160 175.328 -0.831 0.000 1.395 61 H CA -1.035 54.754 56.048 -0.431 0.000 1.491 61 H CB 0.437 30.004 29.762 -0.325 0.000 1.567 61 H HN 0.660 8.786 8.280 -0.097 0.096 0.508 62 N N 1.939 120.311 118.700 -0.548 0.000 2.497 62 N HA -0.210 4.436 4.740 -0.353 -0.118 0.268 62 N C -0.560 174.570 175.510 -0.633 0.000 1.171 62 N CA 1.150 53.909 53.050 -0.484 0.000 0.948 62 N CB 0.679 38.997 38.487 -0.281 0.000 1.069 62 N HN 0.010 8.133 8.380 -0.429 0.000 0.460 63 F N 3.996 123.882 119.950 -0.107 0.000 2.653 63 F HA 0.081 4.579 4.527 -0.049 0.000 0.288 63 F C 0.014 175.734 175.800 -0.133 0.000 1.121 63 F CA 0.390 58.339 58.000 -0.085 0.000 1.384 63 F CB 0.906 39.873 39.000 -0.054 0.000 1.115 63 F HN -0.065 8.273 8.300 0.064 0.000 0.599 64 S N -0.198 115.466 115.700 -0.060 0.000 2.549 64 S HA -0.116 4.306 4.470 -0.081 0.000 0.286 64 S C 1.014 175.546 174.600 -0.113 0.000 1.314 64 S CA 0.344 58.441 58.200 -0.171 0.000 1.062 64 S CB 0.923 63.802 63.200 -0.535 0.000 0.865 64 S HN -0.799 7.442 8.310 -0.115 0.000 0.498 65 S N 8.861 124.527 115.700 -0.057 0.000 2.517 65 S HA -0.017 4.424 4.470 -0.048 0.000 0.228 65 S C 1.007 175.591 174.600 -0.026 0.000 1.060 65 S CA 1.522 59.700 58.200 -0.037 0.000 0.937 65 S CB 0.846 64.037 63.200 -0.016 0.000 0.840 65 S HN 0.503 8.789 8.310 -0.040 0.000 0.546 66 T N 0.055 114.603 114.554 -0.010 0.000 2.708 66 T HA -0.106 4.247 4.350 0.004 0.000 0.266 66 T C 0.294 175.004 174.700 0.017 0.000 1.037 66 T CA 2.056 64.160 62.100 0.006 0.000 1.146 66 T CB 0.198 69.076 68.868 0.018 0.000 0.865 66 T HN 0.116 8.351 8.240 -0.008 0.000 0.435 67 N N 1.565 120.280 118.700 0.026 0.000 2.898 67 N HA 0.498 5.278 4.740 0.066 0.000 0.245 67 N C -2.579 172.951 175.510 0.033 0.000 1.185 67 N CA -2.972 50.123 53.050 0.076 0.000 0.879 67 N CB -0.247 38.345 38.487 0.174 0.000 1.157 67 N HN -0.565 7.821 8.380 0.010 0.000 0.503 68 P HA 0.047 4.488 4.420 -0.163 -0.119 0.275 68 P C -0.219 177.103 177.300 0.037 0.000 1.228 68 P CA -0.575 62.490 63.100 -0.058 0.000 0.786 68 P CB 0.551 32.220 31.700 -0.052 0.000 0.927 69 T N 1.350 115.906 114.554 0.004 0.000 2.802 69 T HA -0.177 4.281 4.350 0.180 0.000 0.305 69 T C -0.866 173.836 174.700 0.004 0.000 1.053 69 T CA 2.118 64.254 62.100 0.060 0.000 1.058 69 T CB 0.941 69.791 68.868 -0.030 0.000 0.988 69 T HN 0.090 8.267 8.240 -0.105 0.000 0.539 70 Q N -0.195 119.609 119.800 0.008 0.000 2.397 70 Q HA 0.665 5.132 4.340 -0.012 -0.135 0.275 70 Q C -1.384 174.613 176.000 -0.005 0.000 1.090 70 Q CA -1.139 54.664 55.803 0.000 0.000 0.809 70 Q CB 4.700 33.450 28.738 0.019 0.000 1.362 70 Q HN 0.795 8.971 8.270 0.019 0.106 0.431 71 V N 2.168 122.076 119.914 -0.010 0.000 2.588 71 V HA 0.643 4.986 4.120 0.010 -0.216 0.304 71 V C -0.122 175.973 176.094 0.001 0.000 1.042 71 V CA -1.939 60.360 62.300 -0.002 0.000 0.877 71 V CB 3.380 35.195 31.823 -0.013 0.000 0.996 71 V HN 0.892 8.964 8.190 -0.014 0.109 0.425 72 N N 7.466 126.171 118.700 0.008 0.000 2.678 72 N HA -0.355 4.386 4.740 0.003 0.000 0.249 72 N C 0.081 175.592 175.510 0.000 0.000 1.119 72 N CA 1.601 54.653 53.050 0.002 0.000 0.718 72 N CB -1.067 37.418 38.487 -0.003 0.000 1.060 72 N HN 1.060 9.450 8.380 0.017 0.000 0.552 73 G N -5.200 103.602 108.800 0.004 0.000 2.147 73 G HA2 -0.441 3.523 3.960 0.007 0.000 0.244 73 G HA3 -0.441 3.520 3.960 0.002 0.000 0.244 73 G C -1.179 173.720 174.900 -0.001 0.000 1.005 73 G CA 0.127 45.229 45.100 0.003 0.000 0.713 73 G HN 0.368 8.627 8.290 0.009 0.036 0.515 74 S N 0.144 115.841 115.700 -0.005 0.000 2.473 74 S HA 0.335 4.800 4.470 -0.009 0.000 0.307 74 S C -0.501 174.090 174.600 -0.015 0.000 1.094 74 S CA -1.388 56.806 58.200 -0.010 0.000 1.070 74 S CB 1.388 64.579 63.200 -0.014 0.000 1.019 74 S HN 0.104 8.219 8.310 -0.004 0.193 0.480 75 V N 7.568 127.473 119.914 -0.015 0.000 2.740 75 V HA -0.159 3.953 4.120 -0.014 0.000 0.303 75 V C -0.043 176.029 176.094 -0.035 0.000 1.054 75 V CA 1.787 64.075 62.300 -0.019 0.000 1.106 75 V CB 0.248 32.062 31.823 -0.016 0.000 0.957 75 V HN 0.568 8.751 8.190 -0.012 0.000 0.486 76 I N 6.630 127.172 120.570 -0.048 0.000 2.328 76 I HA -0.010 4.117 4.170 -0.071 0.000 0.287 76 I C -1.333 174.736 176.117 -0.082 0.000 1.012 76 I CA -0.657 60.598 61.300 -0.074 0.000 1.195 76 I CB -0.086 37.856 38.000 -0.097 0.000 1.350 76 I HN -0.324 7.862 8.210 -0.041 0.000 0.464 77 D N 6.525 126.880 120.400 -0.075 0.000 2.137 77 D HA -0.185 4.417 4.640 -0.063 0.000 0.202 77 D C -0.496 175.748 176.300 -0.093 0.000 0.970 77 D CA 1.376 55.333 54.000 -0.071 0.000 0.837 77 D CB 1.001 41.768 40.800 -0.055 0.000 0.981 77 D HN 0.473 8.801 8.370 -0.069 0.000 0.475 78 E N -3.708 116.425 120.200 -0.112 0.000 2.459 78 E HA 0.292 4.551 4.350 -0.152 0.000 0.275 78 E C -2.831 173.650 176.600 -0.198 0.000 0.987 78 E CA -3.185 53.130 56.400 -0.141 0.000 0.828 78 E CB 1.092 30.729 29.700 -0.106 0.000 1.428 78 E HN -0.270 8.026 8.360 -0.106 0.000 0.457 79 P HA -0.180 4.052 4.420 -0.458 -0.086 0.264 79 P C -1.287 175.828 177.300 -0.309 0.000 1.183 79 P CA 0.415 63.259 63.100 -0.426 0.000 0.763 79 P CB 0.181 31.467 31.700 -0.691 0.000 0.807 80 V N -1.214 118.530 119.914 -0.283 0.000 3.102 80 V HA 0.478 4.504 4.120 -0.157 0.000 0.312 80 V C -1.847 174.159 176.094 -0.147 0.000 1.135 80 V CA -2.983 59.212 62.300 -0.176 0.000 1.022 80 V CB 3.846 35.595 31.823 -0.123 0.000 1.056 80 V HN -0.219 7.780 8.190 -0.319 0.000 0.436 81 R N 1.024 121.470 120.500 -0.091 0.000 2.441 81 R HA 0.059 4.364 4.340 -0.058 0.000 0.284 81 R C -0.717 175.585 176.300 0.003 0.000 1.070 81 R CA -0.156 55.916 56.100 -0.048 0.000 1.047 81 R CB 0.892 31.167 30.300 -0.040 0.000 1.016 81 R HN 0.139 8.359 8.270 -0.082 0.000 0.477 82 L N 5.635 126.897 121.223 0.065 0.000 2.334 82 L HA 0.355 4.847 4.340 0.110 -0.086 0.273 82 L C -0.845 176.167 176.870 0.236 0.000 1.013 82 L CA -0.826 54.113 54.840 0.164 0.000 0.816 82 L CB 2.442 44.653 42.059 0.254 0.000 1.278 82 L HN -0.172 8.094 8.230 0.060 0.000 0.431 83 K N -1.117 119.385 120.400 0.169 0.000 2.166 83 K HA 0.388 4.786 4.320 0.130 0.000 0.245 83 K C -1.163 175.424 176.600 -0.022 0.000 0.967 83 K CA -2.134 54.212 56.287 0.097 0.000 0.863 83 K CB 3.280 35.801 32.500 0.035 0.000 1.107 83 K HN 0.884 9.901 8.250 0.134 -0.686 0.436 84 H N 1.430 120.386 119.070 -0.190 0.000 2.964 84 H HA -0.415 3.642 4.556 -0.831 0.000 0.328 84 H C 1.566 176.746 175.328 -0.247 0.000 1.030 84 H CA 2.250 58.063 56.048 -0.392 0.000 1.445 84 H CB -0.298 29.312 29.762 -0.253 0.000 1.449 84 H HN 0.209 8.535 8.280 0.076 0.000 0.581 85 G N 7.902 116.159 108.800 -0.904 0.000 2.175 85 G HA2 -0.488 3.112 3.960 -0.600 0.000 0.244 85 G HA3 -0.488 3.081 3.960 -0.652 0.000 0.244 85 G C -0.567 174.179 174.900 -0.256 0.000 0.982 85 G CA -0.343 44.377 45.100 -0.634 0.000 0.641 85 G HN 0.555 8.378 8.290 -0.778 0.000 0.527 86 D N 0.674 120.980 120.400 -0.158 0.000 2.399 86 D HA -0.051 4.569 4.640 -0.034 0.000 0.241 86 D C -0.962 175.364 176.300 0.043 0.000 1.133 86 D CA 0.820 54.811 54.000 -0.014 0.000 0.890 86 D CB 0.841 41.687 40.800 0.076 0.000 1.201 86 D HN -0.520 7.652 8.370 -0.220 0.066 0.432 87 V N 2.011 121.951 119.914 0.042 0.000 2.459 87 V HA 0.345 4.652 4.120 0.099 -0.127 0.295 87 V C -0.855 175.288 176.094 0.081 0.000 1.029 87 V CA -0.765 61.576 62.300 0.068 0.000 0.874 87 V CB 1.849 33.693 31.823 0.035 0.000 0.985 87 V HN -0.407 7.967 8.190 0.022 -0.170 0.438 88 I N 8.378 129.025 120.570 0.128 0.000 2.377 88 I HA 0.703 5.078 4.170 0.044 -0.179 0.293 88 I C -0.882 175.319 176.117 0.140 0.000 0.987 88 I CA -1.376 59.980 61.300 0.094 0.000 1.185 88 I CB 2.479 40.508 38.000 0.049 0.000 1.341 88 I HN 1.339 9.546 8.210 0.183 0.113 0.455 89 T N 8.516 123.120 114.554 0.084 0.000 2.848 89 T HA 0.749 5.362 4.350 0.160 -0.167 0.285 89 T C -0.509 174.238 174.700 0.079 0.000 0.995 89 T CA -0.581 61.580 62.100 0.101 0.000 0.970 89 T CB 1.860 70.766 68.868 0.063 0.000 0.976 89 T HN 1.050 9.183 8.240 0.042 0.133 0.441 90 I N 5.322 125.948 120.570 0.093 0.000 4.575 90 I HA 0.065 4.287 4.170 0.088 0.000 0.212 90 I C 0.846 176.979 176.117 0.027 0.000 1.552 90 I CA -1.278 60.040 61.300 0.030 0.000 1.147 90 I CB 1.280 39.215 38.000 -0.108 0.000 1.680 90 I HN 0.583 8.774 8.210 0.145 0.106 0.682 91 I N -1.642 118.908 120.570 -0.034 0.000 2.226 91 I HA -0.288 3.909 4.170 0.044 0.000 0.245 91 I C 0.256 176.382 176.117 0.016 0.000 1.100 91 I CA 2.412 63.718 61.300 0.010 0.000 1.374 91 I CB 0.140 38.139 38.000 -0.001 0.000 1.057 91 I HN 0.085 8.192 8.210 -0.171 0.000 0.413 92 D N -4.969 115.439 120.400 0.012 0.000 2.563 92 D HA 0.139 4.790 4.640 0.018 0.000 0.256 92 D C -1.148 175.166 176.300 0.024 0.000 1.400 92 D CA 0.057 54.068 54.000 0.018 0.000 0.800 92 D CB 1.285 42.092 40.800 0.012 0.000 1.145 92 D HN -0.185 8.185 8.370 0.001 0.000 0.501 93 R N -1.268 119.265 120.500 0.054 0.000 2.854 93 R HA 0.165 4.503 4.340 -0.004 0.000 0.271 93 R C -1.892 174.469 176.300 0.102 0.000 0.994 93 R CA -1.127 55.008 56.100 0.058 0.000 0.945 93 R CB 3.555 33.931 30.300 0.126 0.000 1.194 93 R HN -0.449 7.858 8.270 0.063 0.000 0.476 94 S N -0.234 115.448 115.700 -0.029 0.000 2.542 94 S HA 0.904 5.664 4.470 0.202 -0.168 0.293 94 S C -1.330 173.175 174.600 -0.159 0.000 1.089 94 S CA -0.481 57.742 58.200 0.038 0.000 0.961 94 S CB 2.799 66.000 63.200 0.002 0.000 1.062 94 S HN 0.448 8.661 8.310 -0.163 0.000 0.483 95 F N 1.372 121.382 119.950 0.101 0.000 2.563 95 F HA 0.502 5.250 4.527 0.143 -0.136 0.316 95 F C -1.276 174.603 175.800 0.131 0.000 1.076 95 F CA -1.183 56.907 58.000 0.151 0.000 0.921 95 F CB 4.767 43.929 39.000 0.272 0.000 1.209 95 F HN 1.295 9.705 8.300 0.397 0.128 0.462 96 R N -0.129 120.547 120.500 0.294 0.000 2.562 96 R HA 0.521 5.104 4.340 0.185 -0.131 0.298 96 R C -1.735 174.751 176.300 0.310 0.000 0.961 96 R CA -1.492 54.736 56.100 0.214 0.000 0.881 96 R CB 3.055 33.413 30.300 0.098 0.000 1.159 96 R HN 1.163 9.488 8.270 0.287 0.117 0.450 97 Y N 6.760 127.142 120.300 0.137 0.000 2.402 97 Y HA 0.406 5.072 4.550 0.193 0.000 0.332 97 Y C -2.585 173.420 175.900 0.175 0.000 0.960 97 Y CA -2.672 55.525 58.100 0.163 0.000 1.228 97 Y CB 1.231 39.781 38.460 0.150 0.000 1.120 97 Y HN 0.351 8.784 8.280 0.256 0.000 0.491 98 E N 8.638 128.947 120.200 0.182 0.000 2.165 98 E HA 0.264 4.744 4.350 0.217 0.000 0.266 98 E C -2.202 174.476 176.600 0.130 0.000 0.889 98 E CA -1.629 54.866 56.400 0.159 0.000 0.756 98 E CB 3.234 33.052 29.700 0.196 0.000 1.131 98 E HN 0.453 9.036 8.360 0.371 0.000 0.411 99 N N 5.042 123.690 118.700 -0.086 0.000 2.558 99 N HA 0.144 4.922 4.740 0.065 0.000 0.242 99 N C -0.754 174.525 175.510 -0.384 0.000 0.979 99 N CA -1.111 51.850 53.050 -0.147 0.000 0.931 99 N CB 0.952 39.397 38.487 -0.070 0.000 1.122 99 N HN 0.441 8.904 8.380 0.139 0.000 0.508 100 E N 0.000 120.104 120.200 -0.160 0.000 2.725 100 E HA 0.000 4.204 4.350 -0.243 0.000 0.291 100 E CA 0.000 56.314 56.400 -0.143 0.000 0.976 100 E CB 0.000 29.673 29.700 -0.044 0.000 0.812 100 E HN 0.000 8.336 8.360 -0.041 0.000 0.440